9-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane

C25H39NO2 — CID 142475275

IUPAC9-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane
SMILESCOc1ccc(C(C)(C)CC(C=C(C)C)N2CCC3(CCOCC3)CC2)cc1
InChIInChI=1S/C25H39NO2/c1-20(2)18-22(19-24(3,4)21-6-8-23(27-5)9-7-21)26-14-10-25(11-15-26)12-16-28-17-13-25/h6-9,18,22H,10-17,19H2,1-5H3
InChIKeyJSCCBNOFXNPTLO-UHFFFAOYSA-N
MW385.59 g/mol
LogP5.59
Rot. Bonds6

About 9-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane

9-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane (PubChem CID 142475275) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is 9-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane
PubChem CID142475275
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name9-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane
SMILESCOc1ccc(C(C)(C)CC(C=C(C)C)N2CCC3(CCOCC3)CC2)cc1
InChIInChI=1S/C25H39NO2/c1-20(2)18-22(19-24(3,4)21-6-8-23(27-5)9-7-21)26-14-10-25(11-15-26)12-16-28-17-13-25/h6-9,18,22H,10-17,19H2,1-5H3
InChIKeyJSCCBNOFXNPTLO-UHFFFAOYSA-N
XLogP5.59
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane
CID 142475126
9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane
CID 142475307
1-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-4-propan-2-ylpiperidine
CID 142475394
1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine
CID 142475199
6-(4-methoxyphenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine
CID 155139307
1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane
CID 163403270
1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine
CID 158385109
1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 142475297
1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine
CID 142475283
1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol
CID 158194854
[4-butyl-1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperidin-4-yl] 3-methylbutanoate
CID 159903334
1-[2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-yl]-4-piperidin-4-ylpiperidine
CID 167693962

Frequently Asked Questions

What is the IUPAC name of 9-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane (CID 142475275) is 9-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane is COc1ccc(C(C)(C)CC(C=C(C)C)N2CCC3(CCOCC3)CC2)cc1.
What is the InChIKey of 9-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane?
The InChIKey is JSCCBNOFXNPTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO2/c1-20(2)18-22(19-24(3,4)21-6-8-23(27-5)9-7-21)26-14-10-25(11-15-26)12-16-28-17-13-25/h6-9,18,22H,10-17,19H2,1-5H3.
What are the key properties of 9-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane?
9-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane has a molecular weight of 385.59 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 142475275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).